Task 38602756

Name p38_A23_A28_r0_4-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND4305_1
Workunit 31557107
Created 10 Apr 2026, 6:37:16 UTC
Sent 10 Apr 2026, 6:37:18 UTC
Report deadline 15 Apr 2026, 6:37:18 UTC
Received 10 Apr 2026, 11:14:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630876
Run time 4 hours 37 min 17 sec
CPU time 4 hours 37 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,378.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.99 MB
Peak swap size 6.91 GB
Peak disk usage 3.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:38:03 (25552): wrapper (7.9.26016): starting
02:38:03 (25552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
02:38:04 (25552): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:38:04 (25552): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:14:07 (25552): C:/Windows/system32/cmd.exe exited; CPU time 16644.890625
07:14:07 (25552): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 237535111 bytes.
Dumping objects ->
{3835277} normal block at 0x0000029BC7AB38C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000029BC7AB31C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000029BC5CC96F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x0000029BC5CC9920, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000029BC5CC9840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x0000029BC7AA19A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835189} normal block at 0x0000029BC5CC93C0, 8 bytes long.
 Data: <  z&#199;&#155;   > 00 00 7A C7 9B 02 00 00 
{3833963} normal block at 0x0000029BC5CC9370, 8 bytes long.
 Data: < &#215;&#202;&#197;&#155;   > 20 D7 CA C5 9B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000029BC5CB2110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029BC5CAECC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000029BC5CC9190, 16 bytes long.
 Data: <&#248;&#160;&#204;&#197;&#155;           > F8 A0 CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029BC5CC8650, 16 bytes long.
 Data: <&#208;&#160;&#204;&#197;&#155;           > D0 A0 CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029BC5CC4790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000029BC5CC9140, 16 bytes long.
 Data: <&#168;&#160;&#204;&#197;&#155;           > A8 A0 CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029BC5CC9230, 16 bytes long.
 Data: < &#160;&#204;&#197;&#155;           > 80 A0 CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029BC5CC8AB0, 16 bytes long.
 Data: <X&#160;&#204;&#197;&#155;           > 58 A0 CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029BC5CC8600, 16 bytes long.
 Data: <0&#160;&#204;&#197;&#155;           > 30 A0 CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029BC5CC9760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000029BC5CC9550, 16 bytes long.
 Data: <&#184;<&#204;&#197;&#155;           > B8 3C CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029BC5CC4E50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000029BC5CC90A0, 16 bytes long.
 Data: < <&#204;&#197;&#155;           > 90 3C CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029BC5CC8A60, 16 bytes long.
 Data: <h<&#204;&#197;&#155;           > 68 3C CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029BC5CC8A10, 16 bytes long.
 Data: <@<&#204;&#197;&#155;           > 40 3C CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029BC5CC8970, 16 bytes long.
 Data: < <&#204;&#197;&#155;           > 18 3C CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029BC5CC87E0, 16 bytes long.
 Data: <&#240;;&#204;&#197;&#155;           > F0 3B CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029BC5CC8F60, 16 bytes long.
 Data: <&#200;;&#204;&#197;&#155;           > C8 3B CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029BC5CC4A30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000029BC5CC8BA0, 16 bytes long.
 Data: <&#160;;&#204;&#197;&#155;           > A0 3B CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029BC5CC3BA0, 320 bytes long.
 Data: <&#160;&#139;&#204;&#197;&#155;   0J&#204;&#197;&#155;   > A0 8B CC C5 9B 02 00 00 30 4A CC C5 9B 02 00 00 
{277} normal block at 0x0000029BC5CC9500, 16 bytes long.
 Data: < &#160;&#204;&#197;&#155;           > 10 A0 CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029BC5CC88D0, 16 bytes long.
 Data: <&#232;&#159;&#204;&#197;&#155;           > E8 9F CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029BC5CC4DF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000029BC5CC8B50, 16 bytes long.
 Data: <&#192;&#159;&#204;&#197;&#155;           > C0 9F CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029BC5CC46D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000029BC5CC92D0, 16 bytes long.
 Data: < &#159;&#204;&#197;&#155;           > 08 9F CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029BC5CC90F0, 16 bytes long.
 Data: <&#224;&#158;&#204;&#197;&#155;           > E0 9E CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029BC5CC89C0, 16 bytes long.
 Data: <&#184;&#158;&#204;&#197;&#155;           > B8 9E CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029BC5CC8880, 16 bytes long.
 Data: < &#158;&#204;&#197;&#155;           > 90 9E CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029BC5CC9050, 16 bytes long.
 Data: <h&#158;&#204;&#197;&#155;           > 68 9E CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029BC5CC9000, 16 bytes long.
 Data: <@&#158;&#204;&#197;&#155;           > 40 9E CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029BC5CC9460, 16 bytes long.
 Data: <&#176; &#204;&#197;&#155;           > B0 98 CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029BC5CC98B0, 40 bytes long.
 Data: <`&#148;&#204;&#197;&#155;   &#160; &#170;&#199;&#155;   > 60 94 CC C5 9B 02 00 00 A0 19 AA C7 9B 02 00 00 
{263} normal block at 0x0000029BC5CC8FB0, 16 bytes long.
 Data: < &#158;&#204;&#197;&#155;           > 20 9E CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029BC5CC94B0, 16 bytes long.
 Data: <&#248; &#204;&#197;&#155;           > F8 9D CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029BC5CC40D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000029BC5CC8E20, 16 bytes long.
 Data: <&#208; &#204;&#197;&#155;           > D0 9D CC C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029BC5CC9DD0, 992 bytes long.
 Data: < &#142;&#204;&#197;&#155;   &#208;@&#204;&#197;&#155;   > 20 8E CC C5 9B 02 00 00 D0 40 CC C5 9B 02 00 00 
{95} normal block at 0x0000029BC5CC4D90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000029BC5CC8B00, 16 bytes long.
 Data: <&#240;&#210;&#202;&#197;&#155;           > F0 D2 CA C5 9B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000029BC5CAD2F0, 40 bytes long.
 Data: < &#139;&#204;&#197;&#155;    M&#204;&#197;&#155;   > 00 8B CC C5 9B 02 00 00 90 4D CC C5 9B 02 00 00 
{72} normal block at 0x0000029BC5CBD9D0, 16 bytes long.
 Data: < &#234; ?&#247;           > 80 EA 07 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029BC5CBD700, 16 bytes long.
 Data: <@&#233; ?&#247;           > 40 E9 07 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029BC5CBD6B0, 16 bytes long.
 Data: <&#248;W ?&#247;           > F8 57 04 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029BC5CBDC00, 16 bytes long.
 Data: <&#216;W ?&#247;           > D8 57 04 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029BC5CBD660, 16 bytes long.
 Data: <P  ?&#247;           > 50 04 04 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029BC5CBD570, 16 bytes long.
 Data: <0  ?&#247;           > 30 04 04 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029BC5CBD250, 16 bytes long.
 Data: <&#224;  ?&#247;           > E0 02 04 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029BC5CBD480, 16 bytes long.
 Data: <   ?&#247;           > 10 04 04 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029BC5CBD890, 16 bytes long.
 Data: <p  ?&#247;           > 70 04 04 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029BC5CBD0C0, 16 bytes long.
 Data: < &#192; ?&#247;           > 18 C0 02 3F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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